|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H6N2 (3-Aminopropionitrile)
1A' CS
1910171554
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 INChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
2.5470 |
-0.0777 |
0.8183 |
|
-2.5034 |
-0.4757 |
0.8183 |
H2 |
2.5470 |
-0.0777 |
-0.8183 |
|
-2.5034 |
-0.4757 |
-0.8183 |
N3 |
2.2159 |
-0.5763 |
0.0000 |
|
-2.2882 |
0.0827 |
0.0000 |
H4 |
0.4738 |
-1.2840 |
0.8749 |
|
-0.7406 |
1.1509 |
0.8749 |
H5 |
0.4738 |
-1.2840 |
-0.8749 |
|
-0.7406 |
1.1509 |
-0.8749 |
C6 |
0.7736 |
-0.7004 |
0.0000 |
|
-0.9069 |
0.5162 |
0.0000 |
H7 |
0.2773 |
1.2324 |
0.8796 |
|
-0.0038 |
-1.2632 |
0.8796 |
H8 |
0.2773 |
1.2324 |
-0.8796 |
|
-0.0038 |
-1.2632 |
-0.8796 |
C9 |
0.0000 |
0.6403 |
0.0000 |
|
0.1387 |
-0.6251 |
0.0000 |
N10 |
-2.5833 |
0.2731 |
0.0000 |
|
2.5812 |
0.2928 |
0.0000 |
C11 |
-1.4444 |
0.4568 |
0.0000 |
|
1.5090 |
-0.1332 |
0.0000 |
Atom - Atom Distances (Å)
|
H1 |
H2 |
N3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
N10 |
C11 |
H1 |
| 1.6365 |
1.0138 |
2.3993 |
2.9360 |
2.0500 |
2.6214 |
3.1226 |
2.7699 |
5.2070 |
4.1093 |
H2 |
1.6365 |
|
1.0138 |
2.9360 |
2.3993 |
2.0500 |
3.1226 |
2.6214 |
2.7699 |
5.2070 |
4.1093 |
N3 |
1.0138 |
1.0138 |
| 2.0740 |
2.0740 |
1.4477 |
2.7935 |
2.7935 |
2.5280 |
4.8738 |
3.8033 |
H4 |
2.3993 |
2.9360 |
2.0740 |
| 1.7498 |
1.0936 |
2.5241 |
3.0739 |
2.1663 |
3.5406 |
2.7341 |
H5 |
2.9360 |
2.3993 |
2.0740 |
1.7498 |
|
1.0936 |
3.0739 |
2.5241 |
2.1663 |
3.5406 |
2.7341 |
C6 |
2.0500 |
2.0500 |
1.4477 |
1.0936 |
1.0936 |
| 2.1808 |
2.1808 |
1.5479 |
3.4952 |
2.5017 |
H7 |
2.6214 |
3.1226 |
2.7935 |
2.5241 |
3.0739 |
2.1808 |
| 1.7591 |
1.0959 |
3.1427 |
2.0831 |
H8 |
3.1226 |
2.6214 |
2.7935 |
3.0739 |
2.5241 |
2.1808 |
1.7591 |
|
1.0959 |
3.1427 |
2.0831 |
C9 |
2.7699 |
2.7699 |
2.5280 |
2.1663 |
2.1663 |
1.5479 |
1.0959 |
1.0959 |
| 2.6093 |
1.4560 |
N10 |
5.2070 |
5.2070 |
4.8738 |
3.5406 |
3.5406 |
3.4952 |
3.1427 |
3.1427 |
2.6093 |
|
1.1537 |
C11 |
4.1093 |
4.1093 |
3.8033 |
2.7341 |
2.7341 |
2.5017 |
2.0831 |
2.0831 |
1.4560 |
1.1537 |
|
Maximum atom distance is 5.2070Å
between atoms H1 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N3 |
C6 |
C9 |
115.067 |
|
C6 |
C9 |
C11 |
112.744 |
C9 |
C11 |
N10 |
178.079 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N3 |
H2 |
107.635 |
|
H1 |
N3 |
C6 |
111.564 |
H2 |
N3 |
C6 |
111.564 |
|
N3 |
C6 |
H4 |
108.594 |
N3 |
C6 |
H5 |
108.594 |
|
H4 |
C6 |
H5 |
106.266 |
H4 |
C6 |
C9 |
108.981 |
|
H5 |
C6 |
C9 |
108.981 |
C6 |
C9 |
H7 |
109.969 |
|
C6 |
C9 |
H8 |
109.969 |
H7 |
C9 |
H8 |
106.752 |
|
H7 |
C9 |
C11 |
108.606 |
H8 |
C9 |
C11 |
108.606 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.